return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4465951     -15.8669678     0.4203727     0.0000000 15.8669678
cm-1   1828.0     2750.2     -922.2      
eV -420.323 0.227 -420.097 -431.762 0.341 -431.421 11.439 -0.114 11.325 0.000 431.762
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).